3-[4-(aminomethyl)phenyl]-6-bromo-2-phenylquinoxalin-5-ol

C21H16BrN3O — CID 136649032

IUPAC3-[4-(aminomethyl)phenyl]-6-bromo-2-phenylquinoxalin-5-ol
SMILESNCc1ccc(-c2nc3c(O)c(Br)ccc3nc2-c2ccccc2)cc1
InChIInChI=1S/C21H16BrN3O/c22-16-10-11-17-20(21(16)26)25-19(15-8-6-13(12-23)7-9-15)18(24-17)14-4-2-1-3-5-14/h1-11,26H,12,23H2
InChIKeyYYGPGEATNINDPF-UHFFFAOYSA-N
MW406.28 g/mol
LogP4.89
Rot. Bonds3

About 3-[4-(aminomethyl)phenyl]-6-bromo-2-phenylquinoxalin-5-ol

3-[4-(aminomethyl)phenyl]-6-bromo-2-phenylquinoxalin-5-ol (PubChem CID 136649032) has the molecular formula C21H16BrN3O and a molecular weight of 406.28 g/mol. Its IUPAC name is 3-[4-(aminomethyl)phenyl]-6-bromo-2-phenylquinoxalin-5-ol.

Molecular Properties

Compound Name3-[4-(aminomethyl)phenyl]-6-bromo-2-phenylquinoxalin-5-ol
PubChem CID136649032
Molecular FormulaC21H16BrN3O
Molecular Weight406.28 g/mol
Exact Mass405.05
IUPAC Name3-[4-(aminomethyl)phenyl]-6-bromo-2-phenylquinoxalin-5-ol
SMILESNCc1ccc(-c2nc3c(O)c(Br)ccc3nc2-c2ccccc2)cc1
InChIInChI=1S/C21H16BrN3O/c22-16-10-11-17-20(21(16)26)25-19(15-8-6-13(12-23)7-9-15)18(24-17)14-4-2-1-3-5-14/h1-11,26H,12,23H2
InChIKeyYYGPGEATNINDPF-UHFFFAOYSA-N
XLogP4.89
TPSA72.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.28
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(aminomethyl)phenyl]-6-bromo-2-phenylquinoxalin-5-ol?
The IUPAC name of 3-[4-(aminomethyl)phenyl]-6-bromo-2-phenylquinoxalin-5-ol (CID 136649032) is 3-[4-(aminomethyl)phenyl]-6-bromo-2-phenylquinoxalin-5-ol.
What is the SMILES notation for 3-[4-(aminomethyl)phenyl]-6-bromo-2-phenylquinoxalin-5-ol?
The canonical SMILES for 3-[4-(aminomethyl)phenyl]-6-bromo-2-phenylquinoxalin-5-ol is NCc1ccc(-c2nc3c(O)c(Br)ccc3nc2-c2ccccc2)cc1.
What is the InChIKey of 3-[4-(aminomethyl)phenyl]-6-bromo-2-phenylquinoxalin-5-ol?
The InChIKey is YYGPGEATNINDPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrN3O/c22-16-10-11-17-20(21(16)26)25-19(15-8-6-13(12-23)7-9-15)18(24-17)14-4-2-1-3-5-14/h1-11,26H,12,23H2.
What are the key properties of 3-[4-(aminomethyl)phenyl]-6-bromo-2-phenylquinoxalin-5-ol?
3-[4-(aminomethyl)phenyl]-6-bromo-2-phenylquinoxalin-5-ol has a molecular weight of 406.28 g/mol, XLogP of 4.89, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(aminomethyl)phenyl]-6-bromo-2-phenylquinoxalin-5-ol is sourced from PubChem (CID 136649032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).